A density functional theoretical investigation of RhSi_n(n=1--6) clusters

This paper computationally investigates the RhSi_n(n=1--6) clusters by using a density functional approach. Geometry optimizations of the RhSi_n(n=1--6) clusters are carried out at the B3LYP level employing LanL2DZ basis sets. It presents and discusses the equilibrium geometries of the RhSi_n(n=1--6) clusters as well as the corresponding averaged binding energies, fragmentation energies, natural populations, magnetic properties, and the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Theoretical results show that the most stable RhSi_n(n=1--6) isomers keep an analogous framework of the corresponding Si_n + 1 clusters, the RhSi_3 is the most stable cluster in RhSi_n(n=1--6) isomers. Furthermore, the charges of the lowest-energy RhSi_n(n=1--6) clusters transfer mainly from Si atom to Rh atom. Meanwhile, the magnetic moments of the RhSi_n(n=1--6) arises from the 4d orbits of Rh atom. Finally, compared with the Si_n+1 cluster, the chemical stability RhSi_n clusters are universally improved.